First-principles investigation of quantum emission from hBN defects

Sherif Abdulkader Tawfik, Sajid Ali, Marco Fronzi, Mehran Kianinia, Toan Trong Tran, Catherine Stampfl, Igor Aharonovich, Milos Toth, Michael J. Ford

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147 Citations (Scopus)


Hexagonal boron nitride (hBN) has recently emerged as a fascinating platform for room-temperature quantum photonics due to the discovery of robust visible light single-photon emitters. In order to utilize these emitters, it is necessary to have a clear understanding of their atomic structure and the associated excitation processes that give rise to this single photon emission. Here, we performed density-functional theory (DFT) and constrained DFT calculations for a range of hBN point defects in order to identify potential emission candidates. By applying a number of criteria on the electronic structure of the ground state and the atomic structure of the excited states of the considered defects, and then calculating the Huang-Rhys (HR) factor, we found that the CBVN defect, in which a carbon atom substitutes a boron atom and the opposite nitrogen atom is removed, is a potential emission source with a HR factor of 1.66, in good agreement with the experimental HR factor. We calculated the photoluminescence (PL) line shape for this defect and found that it reproduces a number of key features in the experimental PL lineshape.

Original languageEnglish
Pages (from-to)13575-13582
Number of pages8
Issue number36
Publication statusPublished - 16 Aug 2017
Externally publishedYes

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